(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal

C22H38O3Si — CID 51041198

IUPAC(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
SMILESC[C@@H](CCC=O)[C@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-19(12-10-16-23)21(25-26(5,6)22(2,3)4)15-11-17-24-18-20-13-8-7-9-14-20/h7-9,13-14,16,19,21H,10-12,15,17-18H2,1-6H3/t19-,21-/m0/s1
InChIKeyHQVZZFPTGAVYIQ-FPOVZHCZSA-N
MW378.63 g/mol
LogP5.99
Rot. Bonds12

About (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal (PubChem CID 51041198) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal.

Molecular Properties

Compound Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
PubChem CID51041198
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
SMILESC[C@@H](CCC=O)[C@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-19(12-10-16-23)21(25-26(5,6)22(2,3)4)15-11-17-24-18-20-13-8-7-9-14-20/h7-9,13-14,16,19,21H,10-12,15,17-18H2,1-6H3/t19-,21-/m0/s1
InChIKeyHQVZZFPTGAVYIQ-FPOVZHCZSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
(4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyheptanal
CID 11382954
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
CID 11114448
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 50915696
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal?
The IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal (CID 51041198) is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal.
What is the SMILES notation for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal?
The canonical SMILES for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal is C[C@@H](CCC=O)[C@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal?
The InChIKey is HQVZZFPTGAVYIQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-19(12-10-16-23)21(25-26(5,6)22(2,3)4)15-11-17-24-18-20-13-8-7-9-14-20/h7-9,13-14,16,19,21H,10-12,15,17-18H2,1-6H3/t19-,21-/m0/s1.
What are the key properties of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal?
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal has a molecular weight of 378.63 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal is sourced from PubChem (CID 51041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).